1-Chloronaphtho[2,1-b]thiophene-2-carboxylic acid - ≥95% , CAS No.85589-69-1

CAS: 85589-69-1 Cat. No.: C1065271 Molecular Weight: 262.72 PubChem CID: 2764078

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C(=C(S3)C(=O)O)Cl
• IUPAC Name: 1-chlorobenzo[e][1]benzothiole-2-carboxylic acid
• InChIKey: YBSJKVJFNLILQW-UHFFFAOYSA-N
• INCHI: 1S/C13H7ClO2S/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)17-12(11)13(15)16/h1-6H,(H,15,16)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=C(S3)C(=O)O)Cl
• PubChem CID: 2764078
• Molecular Weight: 262.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthothiophenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiophenes
• Alternative Parents: 1-benzothiophenes Thiophene carboxylic acids Aryl chlorides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiophene - 1-benzothiophene - Benzothiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiophenes. These are compounds containing a naphthalene (or a derivative) fused to thiophene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 262.710 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.986 Da
• Monoisotopic Mass: 261.986 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1